IMF2017

11:15 - 12:30

ORAL SESSION

Room: Room1

Oral presentation

Chair/s:

Laurent Bellaiche

11:15 - 11:30

Tu-S12-O-01

First-principles study of (Ba,Ca)(Ti,Zr)O₃ solid solutions

Danila Amoroso ^{1, 2}, Andres Cano ², Philippe Ghosez ¹

¹ Theoretical Materials Physics, Q-MAT, CESAM, University of Liege (B5), B-4000 Liege, Belgium, Liege, Belgium, ² ICMCB, CNRS, University of Bordeaux, UPR 9048, F-33600 Pessac, France, Pessac, France

11:30 - 11:45

Tu-S12-O-02

Fluctuations and topological defects in proper ferroelectrics

Sergei Prokhorenko ^{1, 2}, Yousra Nahas ², Laurent Bellaiche ²

¹ Université de Liège, Physique Théorique des Matériaux, Liège, Belgium, ² Physics Department and Institute for Nanoscience and Engineering, University of Arkansas, Fayetteville, United States

11:45 - 12:00

Tu-S12-O-03

Modelling the photostriction of ferroelectric materials from first-principles

Charles Paillard ^{1, 2}, Bin Xu ¹, Grégory Geneste ³, Brahim Dkhil ², Laurent Bellaiche ¹

¹ University of Arkansas, Fayetteville, United States, ² Laboratoire SPMS, UMR CNRS/CentraleSupélec, Gif-sur-Yvette, France, ³ CEA DAM, Arpajon, France

12:00 - 12:15

Tu-S12-O-04

First-principle prediction of novel multiferroic phases in epitaxial (111) BiFeO₃ films

Changsong Xu ¹, Hongjun Xiang ², Laurent Bellaiche ¹

¹ Physics Department and Institute for Nanoscience and Engineering, University of Arkansas, Fayetteville, United States, ² Key Laboratory of Computational Physical Sciences (Ministry of Education), State Key Labora- tory of Surface Physics, and Department of Physics, Fudan University, Shanghai, China

12:15 - 12:30

Tu-S12-O-05

Zone-boundary phonon instabilities investigated with neutron scattering combined with Anharmonic First-Principles simulations

Olivier Delaire ^{1, 2}, Huibo Cao ², Jiawang Hong ^{2, 3}, Dipanshu Bansal ^{1, 2}, Steven Hahn ², Barry Winn ², Songxue Chi ², Georg Ehlers ², Haidong Zhou ⁴, Lynn Boatner ², Jiaqiang Yan ^{2, 4}

¹ Duke University, Durham, NC, United States, ² Oak Ridge National Laboratory, Oak Ridge, TN, United States, ³ Beijing Institute of Technology, Beijing, China, ⁴ University of Tennessee, Knoxville, TN, United States